P LATTICE,NONEQUIV.ATOMS 4 128 P4/mnc MODE OF CALC=RELA unit=bohr 14.583017 14.583017 21.644923 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20200000 Y=0.28300000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.79800000 Y=0.71700000 Z=0.00000000 -2: X=0.71700000 Y=0.20200000 Z=0.00000000 -2: X=0.28300000 Y=0.79800000 Z=0.00000000 -2: X=0.29800000 Y=0.78300000 Z=0.50000000 -2: X=0.70200000 Y=0.21700000 Z=0.50000000 -2: X=0.21700000 Y=0.29800000 Z=0.50000000 -2: X=0.78300000 Y=0.70200000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.45 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.23400000 MULT= 4 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.76600000 -3: X=0.50000000 Y=0.50000000 Z=0.73400000 -3: X=0.50000000 Y=0.50000000 Z=0.26600000 I NPT= 781 R0=.000010000 RMT= 2.45 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000